GENERAL INFO

Title: 000097781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.786836436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 -1.2083 -1.5780 2.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4173 -84.6593 -95.6786 -2.4007 -5.8682 -2.5402

JOB |

Energies

Energy Value Units
SCF Done: -671.786802341 Eh
Zero-point correction 0.267369 Eh
Thermal correction to Energy 0.283527 Eh
Thermal correction to Enthalpy 0.284471 Eh
Thermal correction to Gibbs Free Energy 0.219994 Eh
Sum of electronic and zero-point Energies -671.519433 Eh
Sum of electronic and thermal Energies -671.503276 Eh
Sum of electronic and thermal Enthalpies -671.502331 Eh
Sum of electronic and thermal Free Energies -671.566809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2870 -0.6550 -1.8769 2.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6241 -84.3119 -95.9608 -0.2232 -6.1677 0.9860

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